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Chemical ID: 7461940
Chemical ID:
7461940
Name [?]:
[2-hydroxy-3-[[3-(methoxycarbonylmethyl)-1H-indol-4-yl]oxy]propyl]-isopropyl-ammonium
SMILES [?]:
CC(C)[NH2+]CC(COc1cccc2c1c(c[nH]2)CC(=O)OC)O
InChi [?]:
InChI=1/C17H24N2O4/c1-11(2)18-9-13(20)10-23-15-6-4-5-14-17(15)12(8-19-14)7-16(21)22-3/h4-6,8,11,13,18-20H,7,9-10H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,22,11,12,10,18,16,5,7,2,15,6,13,9,19,14,4,17,23,20,21,8/E:(1,2)/rA:23cCCCN+CCCOCCCCCCCCNCCOOCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s13s16;s15;s18;d19;s19;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25N2O4+ |
All Atoms: | 48 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -24.9839 |
Area: | 540.862 |
Solvation: | -38.5054 |
Coulombic: | -15.4396 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 321.391 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.58 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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